Publications associées à Enthalpie de réaction

Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

Matthew Wodrich, Shubhajit Das, Rubén Laplaza Solanas

Molecular volcano plots, which facilitate the rapid prediction of the activity and selectivity of prospective catalysts, have emerged as powerful tools for computational catalysis. Here, we integrate microkinetic modeling into the volcano plot framework to ...

Amer Chemical Soc2024

HCN production from formaldehyde during the selective catalytic reduction of NOx with NH3 over V2O5/WO3-TiO2

Davide Ferri, Oliver Kröcher, Rob Jeremiah G. Nuguid

Raw exhaust gases may contain notable levels of formaldehyde that can negatively impact the efficiency of after -treatment systems. In the selective catalytic reduction (SCR) of NOx over V2O5/WO3-TiO2, formaldehyde was found to react with NH3 to produce HC ...

ELSEVIER2021

Revisiting the concept of extents for chemical reaction systems using an enthalpy balance

Dominique Bonvin, Diogo Filipe Mateus Rodrigues

For the investigation of complex reaction systems, it has been proposed to decouple the various rate processes using a linear time-invariant transformation that is constructed from knowledge of stoichiometry, reaction enthalpies, inlet compositions and tem ...

PERGAMON-ELSEVIER SCIENCE LTD2020

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

Jeremy Samuel Arey

A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water. The method consists of two additive contributions: (i) ...

ROYAL SOC CHEMISTRY2020

Unraveling and optimizing the metal-metal oxide synergistic effect in a highly active Co (CoO)1– catalyst for CO2 hydrogenation

Andreas Züttel, Emanuele Moioli, Marco Calizzi, Loris Giovanni Lombardo, Wen Luo, Kun Zhao, Mo Li, Robin Tobias Andreas Mutschler, Alexandre Borsay

The relation between catalytic reactivities and metal/metal oxide ratios, as well as the functions of the metal and the metal oxides were investigated in the CO2 hydrogenation reaction over highly active Cox(CoO)1–x catalysts in operando. The catalytic rea ...

2020

Nanocrystals as Precursors in Solid-State Reactions for Size- and Shape-Controlled Polyelemental Nanomaterials

Raffaella Buonsanti, Emad Oveisi, Anna Loiudice, Dragos-Constantin Stoian, Valeria Mantella, Chethana Janardhana Gadiyar, Pranit Srinivas Iyengar, Laia Castilla Amorós

Solid-state reactions between micrometer-size powders are among the oldest, simplest, and still widely used methods for the fabrication of inorganic solids. These reactions are intrinsically slow because, although the precursorsare "well mixed" at the macr ...

AMER CHEMICAL SOC2020

Colloidal Synthesis of Cu-M-S (M = V, Cr, Mn) Nanocrystals by Tuning the Copper Precursor Reactivity

Raffaella Buonsanti, Seyedehbehnaz Varandili, James Richard Pankhurst, Valeria Mantella

New ternary and higher order inorganic materials are needed for a large variety of applications, yet their synthesis still represents a chemistry challenge. Herein, we focus on the synthesis of Cu-M-S nanocrystals (where M = V, Cr, Mn) via a wet-chemistry ...

AMER CHEMICAL SOC2020

Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians

Ursula Röthlisberger, Martin Peter Bircher, Pablo Lopez Tarifa

The Minnesota family of exchange-correlation (xc) functionals are among the most popular, accurate, and abundantly used functionals available to date. However, their use in plane-wave based first-principles MD has been limited by their sparse availability. ...

2019

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Enthalpie de réaction

Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

HCN production from formaldehyde during the selective catalytic reduction of NOx with NH3 over V2O5/WO3-TiO2

Revisiting the concept of extents for chemical reaction systems using an enthalpy balance

Mechanisms of the Heterogeneously Catalyzed Reaction of CO2 Hydrogenation on Transition Metal Surfaces

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

Unraveling and optimizing the metal-metal oxide synergistic effect in a highly active Co (CoO)1– catalyst for CO2 hydrogenation

Nanocrystals as Precursors in Solid-State Reactions for Size- and Shape-Controlled Polyelemental Nanomaterials

Colloidal Synthesis of Cu-M-S (M = V, Cr, Mn) Nanocrystals by Tuning the Copper Precursor Reactivity

Synthesis of DNA‐encoded disulfide‐ and thioether‐cyclized peptides

Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians

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Chattez avec Graph Search

Revisiting the concept of extents for chemical reaction systems using an enthalpy balance

Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

Mechanisms of the Heterogeneously Catalyzed Reaction of CO2 Hydrogenation on Transition Metal Surfaces

Nanocrystals as Precursors in Solid-State Reactions for Size- and Shape-Controlled Polyelemental Nanomaterials

Colloidal Synthesis of Cu-M-S (M = V, Cr, Mn) Nanocrystals by Tuning the Copper Precursor Reactivity

Synthesis of DNA‐encoded disulfide‐ and thioether‐cyclized peptides

Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

HCN production from formaldehyde during the selective catalytic reduction of NOx with NH3 over V2O5/WO3-TiO2

Unraveling and optimizing the metal-metal oxide synergistic effect in a highly active Co (CoO)1– catalyst for CO2 hydrogenation